2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine

C48H29N3OS — CID 146491085

IUPAC2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(C2NC(c3ccc4c(c3)oc3cc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)ccc34)=Nc3c2sc2ccccc32)cc1
InChIInChI=1S/C48H29N3OS/c1-2-12-30(13-3-1)45-47-46(37-16-8-9-17-42(37)53-47)50-48(49-45)31-18-22-35-36-23-21-32(27-41(36)52-40(35)26-31)51-38-24-19-28-10-4-6-14-33(28)43(38)44-34-15-7-5-11-29(34)20-25-39(44)51/h1-27,45H,(H,49,50)
InChIKeyKQFVIWNVGBRZBK-UHFFFAOYSA-N
MW695.85 g/mol
LogP12.98
Rot. Bonds3

About 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine

2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146491085) has the molecular formula C48H29N3OS and a molecular weight of 695.85 g/mol. Its IUPAC name is 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID146491085
Molecular FormulaC48H29N3OS
Molecular Weight695.85 g/mol
Exact Mass695.20
IUPAC Name2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(C2NC(c3ccc4c(c3)oc3cc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)ccc34)=Nc3c2sc2ccccc32)cc1
InChIInChI=1S/C48H29N3OS/c1-2-12-30(13-3-1)45-47-46(37-16-8-9-17-42(37)53-47)50-48(49-45)31-18-22-35-36-23-21-32(27-41(36)52-40(35)26-31)51-38-24-19-28-10-4-6-14-33(28)43(38)44-34-15-7-5-11-29(34)20-25-39(44)51/h1-27,45H,(H,49,50)
InChIKeyKQFVIWNVGBRZBK-UHFFFAOYSA-N
XLogP12.98
TPSA42.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.85
LogP ≤ 512.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 146491243
12-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 162501354
2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 166819898
14-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 154624660
12-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 159422527
2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline
CID 167167261
4-phenyl-2-[7-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153090525
12-[4-(4-dibenzofuran-3-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 158448902
12-(10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 149268876
12-[3-dibenzofuran-3-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155430205
2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine
CID 163897656
9-(7-dibenzofuran-3-yldibenzofuran-3-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170285118

Frequently Asked Questions

What is the IUPAC name of 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine (CID 146491085) is 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(C2NC(c3ccc4c(c3)oc3cc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)ccc34)=Nc3c2sc2ccccc32)cc1.
What is the InChIKey of 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is KQFVIWNVGBRZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3OS/c1-2-12-30(13-3-1)45-47-46(37-16-8-9-17-42(37)53-47)50-48(49-45)31-18-22-35-36-23-21-32(27-41(36)52-40(35)26-31)51-38-24-19-28-10-4-6-14-33(28)43(38)44-34-15-7-5-11-29(34)20-25-39(44)51/h1-27,45H,(H,49,50).
What are the key properties of 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 695.85 g/mol, XLogP of 12.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146491085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).